REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3imp_1_G DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 119 G C 0.000 174.745 174.900 -0.258 0.000 0.946 119 G CA 0.000 45.005 45.100 -0.158 0.000 0.502 120 I N 1.347 121.678 120.570 -0.398 0.000 2.668 120 I HA 0.169 4.331 4.170 -0.014 0.000 0.285 120 I C 0.399 176.349 176.117 -0.277 0.000 1.168 120 I CA -0.829 60.157 61.300 -0.523 0.000 1.424 120 I CB 0.199 37.856 38.000 -0.572 0.000 1.377 120 I HN 0.369 nan 8.210 nan 0.000 0.560 121 D N 7.771 128.071 120.400 -0.167 0.000 2.283 121 D HA 0.407 5.039 4.640 -0.014 0.000 0.248 121 D C -2.199 174.009 176.300 -0.153 0.000 1.072 121 D CA -0.881 53.048 54.000 -0.117 0.000 0.929 121 D CB 0.430 41.168 40.800 -0.102 0.000 1.182 121 D HN 0.345 nan 8.370 nan 0.000 0.433 122 P HA 0.077 nan 4.420 nan 0.000 0.270 122 P C -0.800 176.401 177.300 -0.164 0.000 1.223 122 P CA -0.246 62.724 63.100 -0.217 0.000 0.785 122 P CB 0.348 32.008 31.700 -0.065 0.000 0.923 123 F N -0.030 119.997 119.950 0.129 0.000 2.438 123 F HA 0.222 4.740 4.527 -0.014 0.000 0.360 123 F C 1.026 176.805 175.800 -0.035 0.000 1.118 123 F CA 0.125 58.156 58.000 0.051 0.000 1.164 123 F CB -0.484 38.506 39.000 -0.017 0.000 1.131 123 F HN -0.012 nan 8.300 nan 0.000 0.527 124 T N 4.833 119.418 114.554 0.052 0.000 2.758 124 T HA 0.451 4.793 4.350 -0.014 0.000 0.285 124 T C -0.140 174.506 174.700 -0.090 0.000 0.981 124 T CA -0.490 61.644 62.100 0.056 0.000 0.965 124 T CB 0.259 69.163 68.868 0.060 0.000 0.927 124 T HN 0.122 nan 8.240 nan 0.000 0.448 125 F N 1.231 121.249 119.950 0.115 0.000 2.444 125 F HA 0.208 4.728 4.527 -0.012 0.000 0.331 125 F C 1.981 177.824 175.800 0.071 0.000 1.167 125 F CA -0.387 57.668 58.000 0.092 0.000 1.262 125 F CB 0.657 39.707 39.000 0.084 0.000 1.196 125 F HN 0.637 nan 8.300 nan 0.000 0.583 126 E N 0.084 120.406 120.200 0.203 0.000 2.216 126 E HA -0.111 4.231 4.350 -0.014 0.000 0.192 126 E C -0.094 176.579 176.600 0.120 0.000 0.988 126 E CA 0.751 57.224 56.400 0.121 0.000 0.834 126 E CB 0.041 29.795 29.700 0.090 0.000 0.772 126 E HN 0.698 nan 8.360 nan 0.000 0.479 127 N N -2.929 115.860 118.700 0.148 0.000 2.972 127 N HA 0.244 4.976 4.740 -0.014 0.000 0.262 127 N C 0.147 175.727 175.510 0.115 0.000 1.478 127 N CA 0.008 53.126 53.050 0.113 0.000 0.841 127 N CB 0.538 39.080 38.487 0.091 0.000 1.512 127 N HN -0.183 nan 8.380 nan 0.000 0.548 128 A N -0.954 121.918 122.820 0.088 0.000 1.972 128 A HA -0.038 4.274 4.320 -0.014 0.000 0.219 128 A C 1.490 179.109 177.584 0.059 0.000 1.169 128 A CA 2.326 54.408 52.037 0.076 0.000 0.635 128 A CB -1.241 17.802 19.000 0.072 0.000 0.810 128 A HN 0.923 nan 8.150 nan 0.000 0.446 129 T N -3.931 110.666 114.554 0.071 0.000 3.084 129 T HA 0.348 4.690 4.350 -0.014 0.000 0.270 129 T C 0.480 175.241 174.700 0.102 0.000 1.008 129 T CA 0.487 62.633 62.100 0.077 0.000 0.900 129 T CB -0.165 68.777 68.868 0.124 0.000 1.084 129 T HN 0.281 nan 8.240 nan 0.000 0.538 130 S N 2.183 117.935 115.700 0.088 0.000 2.541 130 S HA 0.408 4.870 4.470 -0.014 0.000 0.283 130 S C 0.212 174.837 174.600 0.042 0.000 1.196 130 S CA -0.520 57.756 58.200 0.127 0.000 1.062 130 S CB 0.919 64.221 63.200 0.170 0.000 1.009 130 S HN 0.450 nan 8.310 nan 0.000 0.502 131 D N 2.624 123.075 120.400 0.085 0.000 2.462 131 D HA 0.278 4.910 4.640 -0.014 0.000 0.221 131 D C 0.434 176.886 176.300 0.254 0.000 1.173 131 D CA -0.331 53.675 54.000 0.010 0.000 0.831 131 D CB -0.096 40.684 40.800 -0.033 0.000 1.001 131 D HN 0.496 nan 8.370 nan 0.000 0.499 132 A N 0.548 123.541 122.820 0.287 0.000 2.371 132 A HA 0.548 4.860 4.320 -0.014 0.000 0.257 132 A C 0.009 177.748 177.584 0.259 0.000 1.089 132 A CA -0.382 51.794 52.037 0.231 0.000 0.794 132 A CB 0.300 19.393 19.000 0.155 0.000 1.029 132 A HN 0.312 nan 8.150 nan 0.000 0.488 133 I N 2.879 123.526 120.570 0.129 0.000 2.390 133 I HA 0.186 4.348 4.170 -0.014 0.000 0.283 133 I C -0.083 176.040 176.117 0.010 0.000 1.016 133 I CA -0.685 60.628 61.300 0.021 0.000 1.151 133 I CB 1.235 39.233 38.000 -0.003 0.000 1.293 133 I HN 0.834 nan 8.210 nan 0.000 0.458 134 N N 4.848 123.545 118.700 -0.005 0.000 2.317 134 N HA 0.071 4.803 4.740 -0.014 0.000 0.245 134 N C 0.537 176.054 175.510 0.010 0.000 1.294 134 N CA -0.297 52.760 53.050 0.010 0.000 0.924 134 N CB 0.579 39.074 38.487 0.013 0.000 1.186 134 N HN 0.413 nan 8.380 nan 0.000 0.495 135 Q N -0.479 119.333 119.800 0.019 0.000 2.124 135 Q HA -0.103 4.228 4.340 -0.014 0.000 0.202 135 Q C 0.875 176.893 176.000 0.031 0.000 0.977 135 Q CA 1.630 57.449 55.803 0.027 0.000 0.850 135 Q CB -0.241 28.512 28.738 0.025 0.000 0.901 135 Q HN 0.619 nan 8.270 nan 0.000 0.429 136 D N -0.051 120.364 120.400 0.024 0.000 2.106 136 D HA -0.219 4.412 4.640 -0.014 0.000 0.191 136 D C 1.682 178.022 176.300 0.066 0.000 0.997 136 D CA 1.274 55.292 54.000 0.031 0.000 0.834 136 D CB -0.257 40.550 40.800 0.012 0.000 0.956 136 D HN 0.247 nan 8.370 nan 0.000 0.448 137 M N -0.458 119.169 119.600 0.045 0.000 2.117 137 M HA -0.188 4.284 4.480 -0.014 0.000 0.262 137 M C 1.907 178.228 176.300 0.035 0.000 1.065 137 M CA 1.195 56.530 55.300 0.059 0.000 1.114 137 M CB 0.037 32.595 32.600 -0.070 0.000 1.361 137 M HN -0.039 nan 8.290 nan 0.000 0.408 138 M N 0.349 119.961 119.600 0.020 0.000 2.082 138 M HA -0.243 4.229 4.480 -0.014 0.000 0.258 138 M C 2.217 178.541 176.300 0.041 0.000 1.071 138 M CA 1.866 57.198 55.300 0.053 0.000 1.103 138 M CB -1.553 31.101 32.600 0.090 0.000 1.307 138 M HN 0.384 nan 8.290 nan 0.000 0.409 139 L N -1.337 119.911 121.223 0.042 0.000 2.137 139 L HA -0.280 4.051 4.340 -0.014 0.000 0.213 139 L C 2.575 179.487 176.870 0.070 0.000 1.085 139 L CA 1.445 56.294 54.840 0.014 0.000 0.760 139 L CB -0.803 41.278 42.059 0.036 0.000 0.893 139 L HN 0.259 nan 8.230 nan 0.000 0.434 140 Y N 0.161 120.461 120.300 -0.001 0.000 2.269 140 Y HA -0.056 4.486 4.550 -0.014 0.000 0.294 140 Y C 2.281 178.261 175.900 0.134 0.000 1.120 140 Y CA 0.756 58.913 58.100 0.096 0.000 1.159 140 Y CB -0.169 38.399 38.460 0.180 0.000 1.024 140 Y HN -0.004 nan 8.280 nan 0.000 0.532 141 I N 0.486 120.976 120.570 -0.134 0.000 2.335 141 I HA -0.297 3.865 4.170 -0.014 0.000 0.251 141 I C 2.473 178.472 176.117 -0.196 0.000 1.129 141 I CA 1.935 63.021 61.300 -0.357 0.000 1.402 141 I CB -0.385 37.330 38.000 -0.475 0.000 1.069 141 I HN 0.304 nan 8.210 nan 0.000 0.424 142 E N 1.303 121.314 120.200 -0.314 0.000 2.106 142 E HA -0.260 4.081 4.350 -0.014 0.000 0.192 142 E C 2.400 178.833 176.600 -0.279 0.000 0.984 142 E CA 0.934 56.955 56.400 -0.633 0.000 0.806 142 E CB -0.006 29.096 29.700 -0.997 0.000 0.750 142 E HN 0.333 nan 8.360 nan 0.000 0.458 143 R N 0.221 120.651 120.500 -0.116 0.000 2.092 143 R HA -0.099 4.233 4.340 -0.014 0.000 0.231 143 R C 2.209 178.526 176.300 0.029 0.000 1.119 143 R CA 1.190 57.285 56.100 -0.008 0.000 0.970 143 R CB -0.035 30.345 30.300 0.133 0.000 0.864 143 R HN 0.262 nan 8.270 nan 0.000 0.440 144 I N 0.773 121.354 120.570 0.019 0.000 2.353 144 I HA -0.132 4.030 4.170 -0.014 0.000 0.248 144 I C 2.469 178.638 176.117 0.086 0.000 1.119 144 I CA 1.157 62.510 61.300 0.089 0.000 1.417 144 I CB -1.356 36.713 38.000 0.116 0.000 1.078 144 I HN 0.220 nan 8.210 nan 0.000 0.421 145 A N 1.218 124.057 122.820 0.033 0.000 1.883 145 A HA -0.237 4.074 4.320 -0.014 0.000 0.217 145 A C 2.376 179.988 177.584 0.047 0.000 1.186 145 A CA 1.742 53.810 52.037 0.051 0.000 0.624 145 A CB -0.486 18.556 19.000 0.070 0.000 0.822 145 A HN 0.330 nan 8.150 nan 0.000 0.444 146 K N -0.443 119.962 120.400 0.010 0.000 2.002 146 K HA -0.068 4.243 4.320 -0.014 0.000 0.209 146 K C 1.797 178.419 176.600 0.037 0.000 1.048 146 K CA 1.584 57.878 56.287 0.011 0.000 0.930 146 K CB -0.448 32.038 32.500 -0.023 0.000 0.714 146 K HN 0.497 nan 8.250 nan 0.000 0.438 147 I N 1.259 121.861 120.570 0.052 0.000 2.087 147 I HA -0.366 3.796 4.170 -0.014 0.000 0.240 147 I C 2.224 178.408 176.117 0.112 0.000 1.054 147 I CA 1.600 62.952 61.300 0.086 0.000 1.311 147 I CB -0.373 37.715 38.000 0.147 0.000 1.024 147 I HN 0.157 nan 8.210 nan 0.000 0.402 148 I N -0.091 120.564 120.570 0.142 0.000 2.315 148 I HA -0.352 3.810 4.170 -0.014 0.000 0.251 148 I C 2.454 178.637 176.117 0.111 0.000 1.125 148 I CA 1.451 62.848 61.300 0.161 0.000 1.392 148 I CB -0.436 37.654 38.000 0.149 0.000 1.065 148 I HN 0.376 nan 8.210 nan 0.000 0.424 149 Q N 0.293 120.141 119.800 0.080 0.000 2.291 149 Q HA -0.191 4.141 4.340 -0.014 0.000 0.205 149 Q C 1.952 177.984 176.000 0.054 0.000 0.970 149 Q CA 0.983 56.823 55.803 0.061 0.000 0.876 149 Q CB 0.085 28.852 28.738 0.048 0.000 0.935 149 Q HN 0.261 nan 8.270 nan 0.000 0.455 150 K N -0.037 120.395 120.400 0.053 0.000 2.288 150 K HA 0.026 4.338 4.320 -0.014 0.000 0.201 150 K C 0.355 176.984 176.600 0.049 0.000 1.048 150 K CA 0.356 56.668 56.287 0.042 0.000 0.956 150 K CB 0.090 32.610 32.500 0.032 0.000 0.746 150 K HN 0.099 nan 8.250 nan 0.000 0.461 151 L N 1.666 122.932 121.223 0.070 0.000 2.472 151 L HA 0.178 4.510 4.340 -0.014 0.000 0.260 151 L C -1.918 174.996 176.870 0.074 0.000 1.209 151 L CA -2.136 52.749 54.840 0.076 0.000 0.817 151 L CB -0.220 41.911 42.059 0.120 0.000 1.106 151 L HN -0.059 nan 8.230 nan 0.000 0.479 152 P HA 0.071 nan 4.420 nan 0.000 0.271 152 P C -0.395 176.964 177.300 0.098 0.000 1.218 152 P CA -0.488 62.655 63.100 0.072 0.000 0.780 152 P CB 0.462 32.200 31.700 0.064 0.000 0.901 153 K N 1.962 122.416 120.400 0.090 0.000 2.360 153 K HA -0.095 4.217 4.320 -0.014 0.000 0.201 153 K C 1.390 178.089 176.600 0.165 0.000 1.046 153 K CA 1.438 57.789 56.287 0.106 0.000 0.945 153 K CB -0.399 32.151 32.500 0.083 0.000 0.750 153 K HN 0.230 nan 8.250 nan 0.000 0.464 154 R N 0.689 121.277 120.500 0.147 0.000 2.323 154 R HA 0.134 4.466 4.340 -0.014 0.000 0.198 154 R C -0.421 176.001 176.300 0.203 0.000 0.988 154 R CA 0.048 56.237 56.100 0.149 0.000 1.041 154 R CB 0.207 30.553 30.300 0.077 0.000 0.926 154 R HN -0.009 nan 8.270 nan 0.000 0.476 155 V N 1.714 121.777 119.914 0.248 0.000 2.406 155 V HA 0.110 4.222 4.120 -0.014 0.000 0.272 155 V C 0.154 176.487 176.094 0.399 0.000 1.043 155 V CA -0.344 62.119 62.300 0.272 0.000 0.915 155 V CB 1.010 32.975 31.823 0.238 0.000 0.988 155 V HN 0.241 nan 8.190 nan 0.000 0.466 156 H N 4.679 123.828 119.070 0.131 0.000 2.502 156 H HA 0.518 5.065 4.556 -0.014 0.000 0.338 156 H C -0.891 174.499 175.328 0.102 0.000 1.155 156 H CA -1.043 55.069 56.048 0.107 0.000 1.237 156 H CB 2.259 32.071 29.762 0.084 0.000 1.534 156 H HN 0.340 nan 8.280 nan 0.000 0.523 157 I N 2.551 123.199 120.570 0.130 0.000 2.362 157 I HA 0.088 4.249 4.170 -0.014 0.000 0.289 157 I C 0.191 176.349 176.117 0.069 0.000 0.994 157 I CA -0.377 60.939 61.300 0.027 0.000 1.158 157 I CB 1.075 39.067 38.000 -0.013 0.000 1.315 157 I HN 0.588 nan 8.210 nan 0.000 0.451 158 N N 6.102 124.850 118.700 0.081 0.000 2.417 158 N HA 0.378 5.110 4.740 -0.014 0.000 0.274 158 N C -1.406 174.198 175.510 0.156 0.000 0.987 158 N CA -0.333 52.792 53.050 0.126 0.000 0.912 158 N CB 2.127 40.687 38.487 0.122 0.000 1.177 158 N HN 0.248 nan 8.380 nan 0.000 0.490 159 V N 4.795 124.819 119.914 0.185 0.000 2.348 159 V HA 0.368 4.480 4.120 -0.014 0.000 0.270 159 V C 0.311 176.550 176.094 0.241 0.000 1.037 159 V CA -0.441 61.995 62.300 0.227 0.000 0.872 159 V CB 0.426 32.385 31.823 0.227 0.000 1.002 159 V HN 0.561 nan 8.190 nan 0.000 0.464 160 R N 3.276 123.918 120.500 0.236 0.000 2.445 160 R HA 0.691 5.023 4.340 -0.014 0.000 0.308 160 R C 0.225 176.563 176.300 0.064 0.000 0.961 160 R CA -0.496 55.668 56.100 0.107 0.000 0.862 160 R CB 2.174 32.443 30.300 -0.052 0.000 1.144 160 R HN 0.807 nan 8.270 nan 0.000 0.447 161 G N 2.293 111.025 108.800 -0.114 0.000 2.416 161 G HA2 0.674 4.626 3.960 -0.014 0.000 0.329 161 G HA3 0.674 4.626 3.960 -0.014 0.000 0.329 161 G C -1.123 173.549 174.900 -0.380 0.000 1.173 161 G CA -0.305 44.752 45.100 -0.073 0.000 0.929 161 G HN 0.344 nan 8.290 nan 0.000 0.475 162 F N -0.298 119.700 119.950 0.080 0.000 2.643 162 F HA 0.727 5.247 4.527 -0.012 0.000 0.314 162 F C 0.499 176.286 175.800 -0.021 0.000 1.096 162 F CA -0.632 57.395 58.000 0.045 0.000 0.953 162 F CB 2.899 41.929 39.000 0.051 0.000 1.345 162 F HN 0.672 nan 8.300 nan 0.000 0.468 163 T N -2.359 112.292 114.554 0.161 0.000 2.901 163 T HA 0.575 4.917 4.350 -0.014 0.000 0.293 163 T C -0.994 173.710 174.700 0.006 0.000 1.084 163 T CA -0.957 61.172 62.100 0.048 0.000 1.008 163 T CB 1.868 70.740 68.868 0.007 0.000 1.170 163 T HN 0.530 nan 8.240 nan 0.000 0.509 164 D N 0.016 120.410 120.400 -0.010 0.000 2.414 164 D HA 0.186 4.818 4.640 -0.014 0.000 0.259 164 D C 0.427 176.620 176.300 -0.179 0.000 1.269 164 D CA -0.419 53.550 54.000 -0.053 0.000 1.028 164 D CB 0.122 40.917 40.800 -0.009 0.000 1.093 164 D HN 0.670 nan 8.370 nan 0.000 0.545 165 D N -2.240 118.061 120.400 -0.165 0.000 2.460 165 D HA 0.037 4.668 4.640 -0.014 0.000 0.229 165 D C -0.347 175.904 176.300 -0.083 0.000 1.170 165 D CA -0.465 53.385 54.000 -0.249 0.000 0.827 165 D CB -1.004 39.707 40.800 -0.148 0.000 0.973 165 D HN 0.180 nan 8.370 nan 0.000 0.496 166 T N 2.801 117.369 114.554 0.023 0.000 2.817 166 T HA 0.204 4.546 4.350 -0.014 0.000 0.295 166 T C -2.385 172.457 174.700 0.237 0.000 0.958 166 T CA -0.889 61.277 62.100 0.110 0.000 1.157 166 T CB 0.932 69.857 68.868 0.095 0.000 0.898 166 T HN 0.082 nan 8.240 nan 0.000 0.536 167 P HA 0.067 nan 4.420 nan 0.000 0.260 167 P C -0.305 177.047 177.300 0.086 0.000 1.185 167 P CA -0.153 63.029 63.100 0.137 0.000 0.763 167 P CB 0.149 31.896 31.700 0.079 0.000 0.776 168 L N 4.142 125.369 121.223 0.007 0.000 2.565 168 L HA -0.019 4.313 4.340 -0.014 0.000 0.275 168 L C 1.561 178.436 176.870 0.009 0.000 1.137 168 L CA -0.105 54.719 54.840 -0.027 0.000 0.915 168 L CB -0.188 41.789 42.059 -0.135 0.000 1.232 168 L HN 0.257 nan 8.230 nan 0.000 0.473 169 V N 3.176 123.108 119.914 0.030 0.000 2.282 169 V HA -0.073 4.039 4.120 -0.014 0.000 0.185 169 V C 1.925 178.030 176.094 0.017 0.000 0.976 169 V CA 1.484 63.799 62.300 0.026 0.000 1.175 169 V CB -0.604 31.238 31.823 0.030 0.000 0.723 169 V HN 0.789 nan 8.190 nan 0.000 0.462 170 K N 0.785 121.195 120.400 0.017 0.000 2.373 170 K HA 0.299 4.611 4.320 -0.014 0.000 0.202 170 K C 0.868 177.468 176.600 0.000 0.000 1.025 170 K CA 0.619 56.910 56.287 0.006 0.000 1.115 170 K CB -0.748 31.754 32.500 0.005 0.000 0.858 170 K HN 0.781 nan 8.250 nan 0.000 0.525 171 T N -1.637 112.926 114.554 0.015 0.000 2.667 171 T HA 0.097 4.439 4.350 -0.014 0.000 0.305 171 T C 1.419 176.094 174.700 -0.042 0.000 1.022 171 T CA 0.390 62.493 62.100 0.007 0.000 0.995 171 T CB 1.002 69.912 68.868 0.069 0.000 1.026 171 T HN 0.496 nan 8.240 nan 0.000 0.527 172 R N -0.844 119.566 120.500 -0.150 0.000 2.240 172 R HA 0.207 4.539 4.340 -0.014 0.000 0.203 172 R C -0.084 176.025 176.300 -0.319 0.000 1.011 172 R CA 0.119 56.056 56.100 -0.271 0.000 1.007 172 R CB -0.455 29.618 30.300 -0.378 0.000 0.911 172 R HN 0.517 nan 8.270 nan 0.000 0.468 173 F N 0.978 120.904 119.950 -0.040 0.000 2.399 173 F HA 0.301 4.819 4.527 -0.016 0.000 0.342 173 F C 1.120 176.874 175.800 -0.076 0.000 1.106 173 F CA -0.688 57.279 58.000 -0.055 0.000 1.196 173 F CB 1.340 40.298 39.000 -0.069 0.000 1.163 173 F HN -0.204 nan 8.300 nan 0.000 0.547 174 K N 0.269 120.736 120.400 0.111 0.000 2.367 174 K HA 0.127 4.439 4.320 -0.014 0.000 0.195 174 K C -0.042 176.554 176.600 -0.007 0.000 1.060 174 K CA 0.157 56.461 56.287 0.029 0.000 1.022 174 K CB 0.724 33.236 32.500 0.021 0.000 0.894 174 K HN 0.434 nan 8.250 nan 0.000 0.540 175 S N -1.011 114.703 115.700 0.022 0.000 2.521 175 S HA 0.232 4.694 4.470 -0.014 0.000 0.295 175 S C 0.260 174.805 174.600 -0.093 0.000 1.098 175 S CA -0.608 57.593 58.200 0.002 0.000 0.999 175 S CB 0.568 63.851 63.200 0.139 0.000 1.034 175 S HN 0.291 nan 8.310 nan 0.000 0.483 176 H N 2.859 121.887 119.070 -0.071 0.000 2.489 176 H HA -0.035 4.513 4.556 -0.014 0.000 0.295 176 H C 0.752 175.944 175.328 -0.227 0.000 1.082 176 H CA 2.318 58.251 56.048 -0.191 0.000 1.295 176 H CB -0.188 29.428 29.762 -0.243 0.000 1.380 176 H HN 0.725 nan 8.280 nan 0.000 0.548 177 Y N 0.604 120.928 120.300 0.040 0.000 2.242 177 Y HA -0.174 4.370 4.550 -0.009 0.000 0.291 177 Y C 2.381 178.260 175.900 -0.034 0.000 1.137 177 Y CA 1.033 59.125 58.100 -0.013 0.000 1.181 177 Y CB 0.059 38.507 38.460 -0.020 0.000 0.989 177 Y HN 0.242 nan 8.280 nan 0.000 0.527 178 E N -0.027 120.254 120.200 0.135 0.000 2.031 178 E HA -0.231 4.111 4.350 -0.014 0.000 0.193 178 E C 2.025 178.558 176.600 -0.112 0.000 0.994 178 E CA 1.330 57.797 56.400 0.112 0.000 0.800 178 E CB -0.322 29.543 29.700 0.275 0.000 0.752 178 E HN 0.271 nan 8.360 nan 0.000 0.447 179 L N 0.879 121.821 121.223 -0.467 0.000 2.017 179 L HA -0.131 4.200 4.340 -0.014 0.000 0.208 179 L C 2.135 178.741 176.870 -0.439 0.000 1.073 179 L CA 2.232 56.514 54.840 -0.930 0.000 0.745 179 L CB -0.879 40.582 42.059 -0.996 0.000 0.894 179 L HN 0.084 nan 8.230 nan 0.000 0.432 180 A N -0.143 122.536 122.820 -0.235 0.000 1.865 180 A HA -0.182 4.130 4.320 -0.014 0.000 0.217 180 A C 2.503 180.063 177.584 -0.039 0.000 1.191 180 A CA 2.422 54.382 52.037 -0.129 0.000 0.623 180 A CB -1.423 17.529 19.000 -0.080 0.000 0.826 180 A HN 0.652 nan 8.150 nan 0.000 0.444 181 A N -0.095 122.751 122.820 0.043 0.000 1.892 181 A HA -0.281 4.031 4.320 -0.014 0.000 0.218 181 A C 1.957 179.610 177.584 0.115 0.000 1.188 181 A CA 2.251 54.396 52.037 0.180 0.000 0.631 181 A CB -0.947 18.180 19.000 0.212 0.000 0.822 181 A HN 0.653 nan 8.150 nan 0.000 0.447 182 N N -0.973 117.748 118.700 0.035 0.000 2.069 182 N HA -0.154 4.578 4.740 -0.014 0.000 0.191 182 N C 1.973 177.479 175.510 -0.007 0.000 1.031 182 N CA 1.637 54.716 53.050 0.048 0.000 0.852 182 N CB -0.178 38.350 38.487 0.068 0.000 1.018 182 N HN 0.499 nan 8.380 nan 0.000 0.423 183 R N 0.044 120.459 120.500 -0.141 0.000 2.080 183 R HA -0.076 4.255 4.340 -0.014 0.000 0.236 183 R C 2.226 178.554 176.300 0.047 0.000 1.137 183 R CA 1.444 57.422 56.100 -0.203 0.000 0.943 183 R CB -0.393 29.568 30.300 -0.566 0.000 0.846 183 R HN 0.227 nan 8.270 nan 0.000 0.431 184 A N 0.381 123.245 122.820 0.074 0.000 1.877 184 A HA -0.234 4.078 4.320 -0.014 0.000 0.216 184 A C 2.035 179.624 177.584 0.008 0.000 1.186 184 A CA 1.440 53.565 52.037 0.146 0.000 0.620 184 A CB -0.871 18.287 19.000 0.263 0.000 0.822 184 A HN 0.503 nan 8.150 nan 0.000 0.443 185 Y N 0.921 121.013 120.300 -0.347 0.000 2.128 185 Y HA -0.226 4.317 4.550 -0.011 0.000 0.284 185 Y C 2.431 178.153 175.900 -0.296 0.000 1.154 185 Y CA 2.118 59.814 58.100 -0.674 0.000 1.149 185 Y CB -0.391 37.540 38.460 -0.881 0.000 0.976 185 Y HN 0.282 nan 8.280 nan 0.000 0.505 186 R N -0.592 119.710 120.500 -0.330 0.000 2.075 186 R HA -0.114 4.218 4.340 -0.014 0.000 0.232 186 R C 2.215 178.376 176.300 -0.231 0.000 1.126 186 R CA 1.560 57.461 56.100 -0.331 0.000 0.963 186 R CB -0.746 29.503 30.300 -0.086 0.000 0.858 186 R HN 0.277 nan 8.270 nan 0.000 0.435 187 V N 1.698 121.554 119.914 -0.096 0.000 2.287 187 V HA -0.327 3.785 4.120 -0.014 0.000 0.248 187 V C 2.459 178.460 176.094 -0.157 0.000 1.053 187 V CA 1.997 64.225 62.300 -0.121 0.000 1.027 187 V CB -0.490 31.318 31.823 -0.024 0.000 0.646 187 V HN 0.366 nan 8.190 nan 0.000 0.447 188 M N -0.395 119.122 119.600 -0.138 0.000 2.082 188 M HA -0.267 4.204 4.480 -0.014 0.000 0.258 188 M C 2.370 178.556 176.300 -0.189 0.000 1.069 188 M CA 2.020 57.249 55.300 -0.117 0.000 1.102 188 M CB -0.274 32.293 32.600 -0.055 0.000 1.336 188 M HN 0.234 nan 8.290 nan 0.000 0.404 189 K N -0.613 119.575 120.400 -0.354 0.000 2.103 189 K HA -0.160 4.152 4.320 -0.014 0.000 0.207 189 K C 1.753 178.205 176.600 -0.246 0.000 1.048 189 K CA 1.643 57.732 56.287 -0.331 0.000 0.930 189 K CB -0.307 31.911 32.500 -0.470 0.000 0.716 189 K HN 0.292 nan 8.250 nan 0.000 0.444 190 V N 1.834 121.606 119.914 -0.236 0.000 2.358 190 V HA -0.227 3.885 4.120 -0.014 0.000 0.246 190 V C 2.242 178.254 176.094 -0.136 0.000 1.047 190 V CA 1.455 63.624 62.300 -0.219 0.000 1.035 190 V CB -0.383 31.343 31.823 -0.162 0.000 0.658 190 V HN 0.282 nan 8.190 nan 0.000 0.452 191 L N -0.627 120.551 121.223 -0.075 0.000 2.013 191 L HA -0.239 4.092 4.340 -0.014 0.000 0.212 191 L C 2.380 179.251 176.870 0.001 0.000 1.073 191 L CA 1.876 56.720 54.840 0.007 0.000 0.753 191 L CB -0.532 41.524 42.059 -0.006 0.000 0.890 191 L HN 0.275 nan 8.230 nan 0.000 0.432 192 I N -0.531 120.007 120.570 -0.054 0.000 2.179 192 I HA -0.358 3.803 4.170 -0.014 0.000 0.242 192 I C 2.747 178.812 176.117 -0.087 0.000 1.088 192 I CA 1.463 62.731 61.300 -0.054 0.000 1.357 192 I CB -0.386 37.576 38.000 -0.063 0.000 1.051 192 I HN 0.394 nan 8.210 nan 0.000 0.409 193 Q N 0.718 120.410 119.800 -0.180 0.000 2.217 193 Q HA -0.255 4.077 4.340 -0.014 0.000 0.209 193 Q C 1.566 177.388 176.000 -0.297 0.000 0.988 193 Q CA 1.944 57.572 55.803 -0.292 0.000 0.878 193 Q CB -0.212 28.245 28.738 -0.467 0.000 0.909 193 Q HN 0.631 nan 8.270 nan 0.000 0.424 194 Y N -1.400 118.871 120.300 -0.048 0.000 2.470 194 Y HA 0.248 4.789 4.550 -0.014 0.000 0.284 194 Y C 1.294 177.181 175.900 -0.022 0.000 1.188 194 Y CA -0.021 58.057 58.100 -0.035 0.000 1.269 194 Y CB 0.984 39.419 38.460 -0.042 0.000 1.094 194 Y HN 0.387 nan 8.280 nan 0.000 0.518 195 G N -0.351 108.500 108.800 0.086 0.000 2.184 195 G HA2 -0.255 3.697 3.960 -0.014 0.000 0.206 195 G HA3 -0.255 3.697 3.960 -0.014 0.000 0.206 195 G C -0.121 174.806 174.900 0.046 0.000 0.995 195 G CA -0.148 44.986 45.100 0.057 0.000 0.651 195 G HN 0.038 nan 8.290 nan 0.000 0.511 196 V N 2.341 122.285 119.914 0.049 0.000 2.485 196 V HA 0.168 4.280 4.120 -0.014 0.000 0.287 196 V C 1.107 177.208 176.094 0.012 0.000 1.022 196 V CA -0.496 61.825 62.300 0.034 0.000 1.067 196 V CB 1.114 32.959 31.823 0.038 0.000 0.967 196 V HN 0.453 nan 8.190 nan 0.000 0.479 197 N N 8.165 126.868 118.700 0.006 0.000 2.411 197 N HA 0.018 4.750 4.740 -0.014 0.000 0.265 197 N C -1.288 174.207 175.510 -0.024 0.000 1.266 197 N CA -1.049 51.996 53.050 -0.008 0.000 0.889 197 N CB 1.626 40.106 38.487 -0.011 0.000 1.069 197 N HN 0.376 nan 8.380 nan 0.000 0.476 198 P HA -0.142 nan 4.420 nan 0.000 0.218 198 P C 0.892 178.180 177.300 -0.020 0.000 1.148 198 P CA 1.135 64.235 63.100 -0.000 0.000 0.822 198 P CB 0.238 31.948 31.700 0.018 0.000 0.784 199 N N -0.130 118.549 118.700 -0.035 0.000 2.364 199 N HA -0.168 4.564 4.740 -0.014 0.000 0.183 199 N C 1.588 176.941 175.510 -0.262 0.000 1.022 199 N CA 1.052 54.067 53.050 -0.059 0.000 0.883 199 N CB -0.422 38.059 38.487 -0.011 0.000 0.965 199 N HN 0.199 nan 8.380 nan 0.000 0.438 200 Q N -0.886 118.716 119.800 -0.329 0.000 2.319 200 Q HA 0.253 4.584 4.340 -0.014 0.000 0.202 200 Q C -0.450 175.378 176.000 -0.286 0.000 0.896 200 Q CA 0.029 55.470 55.803 -0.603 0.000 0.942 200 Q CB 0.678 29.239 28.738 -0.295 0.000 1.083 200 Q HN 0.345 nan 8.270 nan 0.000 0.510 201 L N 0.035 121.190 121.223 -0.115 0.000 2.333 201 L HA 0.552 4.883 4.340 -0.014 0.000 0.269 201 L C -0.214 176.707 176.870 0.084 0.000 1.010 201 L CA -0.678 54.170 54.840 0.015 0.000 0.818 201 L CB 2.082 44.166 42.059 0.042 0.000 1.306 201 L HN -0.015 nan 8.230 nan 0.000 0.430 202 S N 0.475 116.256 115.700 0.135 0.000 2.656 202 S HA 0.761 5.222 4.470 -0.014 0.000 0.273 202 S C -1.154 173.601 174.600 0.257 0.000 1.168 202 S CA -0.805 57.494 58.200 0.165 0.000 0.817 202 S CB 2.008 65.248 63.200 0.067 0.000 1.146 202 S HN 0.466 nan 8.310 nan 0.000 0.475 203 F N -0.823 119.171 119.950 0.072 0.000 2.576 203 F HA 0.941 5.460 4.527 -0.013 0.000 0.313 203 F C -0.838 174.991 175.800 0.048 0.000 1.078 203 F CA -0.704 57.344 58.000 0.079 0.000 0.921 203 F CB 1.702 40.772 39.000 0.117 0.000 1.232 203 F HN 0.620 nan 8.300 nan 0.000 0.459 204 S N 1.048 116.830 115.700 0.137 0.000 2.549 204 S HA 0.631 5.093 4.470 -0.014 0.000 0.280 204 S C -1.283 173.364 174.600 0.078 0.000 1.109 204 S CA -0.891 57.306 58.200 -0.004 0.000 0.905 204 S CB 1.772 64.998 63.200 0.043 0.000 1.081 204 S HN 0.831 nan 8.310 nan 0.000 0.477 205 S N 0.776 116.444 115.700 -0.053 0.000 2.449 205 S HA 0.550 5.012 4.470 -0.014 0.000 0.310 205 S C -0.940 173.569 174.600 -0.151 0.000 1.096 205 S CA -0.421 57.774 58.200 -0.009 0.000 1.095 205 S CB 0.261 63.513 63.200 0.087 0.000 1.007 205 S HN 0.714 nan 8.310 nan 0.000 0.474 206 Y N 3.577 123.738 120.300 -0.232 0.000 2.500 206 Y HA 0.303 4.847 4.550 -0.010 0.000 0.246 206 Y C 1.755 177.589 175.900 -0.110 0.000 1.146 206 Y CA 0.303 58.299 58.100 -0.174 0.000 1.230 206 Y CB 0.491 38.641 38.460 -0.517 0.000 1.214 206 Y HN 1.035 nan 8.280 nan 0.000 0.526 207 G N 1.195 109.898 108.800 -0.162 0.000 2.591 207 G HA2 -0.417 3.535 3.960 -0.014 0.000 0.298 207 G HA3 -0.417 3.535 3.960 -0.014 0.000 0.298 207 G C 1.129 175.941 174.900 -0.147 0.000 1.195 207 G CA 0.878 45.698 45.100 -0.467 0.000 0.989 207 G HN 0.593 nan 8.290 nan 0.000 0.551 208 S N -0.179 115.405 115.700 -0.193 0.000 2.559 208 S HA 0.451 4.913 4.470 -0.014 0.000 0.226 208 S C 1.054 175.662 174.600 0.014 0.000 1.000 208 S CA 1.145 59.281 58.200 -0.108 0.000 0.948 208 S CB -0.013 62.999 63.200 -0.313 0.000 0.870 208 S HN 1.990 nan 8.310 nan 0.000 0.497 209 T N 1.164 115.767 114.554 0.082 0.000 2.802 209 T HA 0.260 4.601 4.350 -0.014 0.000 0.305 209 T C 0.274 175.125 174.700 0.252 0.000 1.053 209 T CA -0.276 61.917 62.100 0.155 0.000 1.058 209 T CB -0.159 68.834 68.868 0.208 0.000 0.988 209 T HN 0.272 nan 8.240 nan 0.000 0.539 210 N N 0.712 119.511 118.700 0.165 0.000 2.714 210 N HA -0.103 4.629 4.740 -0.014 0.000 0.252 210 N C -2.314 173.155 175.510 -0.069 0.000 1.014 210 N CA 0.684 53.782 53.050 0.081 0.000 0.735 210 N CB -1.497 37.071 38.487 0.135 0.000 0.924 210 N HN 0.686 nan 8.380 nan 0.000 0.540 211 P HA 0.060 nan 4.420 nan 0.000 0.270 211 P C 1.431 178.646 177.300 -0.141 0.000 1.223 211 P CA -0.202 62.832 63.100 -0.110 0.000 0.785 211 P CB 0.542 32.210 31.700 -0.054 0.000 0.923 212 I N -2.258 118.214 120.570 -0.163 0.000 3.728 212 I HA 0.462 4.623 4.170 -0.014 0.000 0.307 212 I C 0.506 176.573 176.117 -0.082 0.000 1.276 212 I CA -0.062 61.158 61.300 -0.134 0.000 1.285 212 I CB 0.013 37.920 38.000 -0.154 0.000 1.038 212 I HN 0.183 nan 8.210 nan 0.000 0.445 213 A N 1.147 123.927 122.820 -0.066 0.000 2.604 213 A HA 0.737 5.049 4.320 -0.014 0.000 0.295 213 A C -2.954 174.608 177.584 -0.036 0.000 1.067 213 A CA -1.172 50.838 52.037 -0.044 0.000 0.683 213 A CB 0.673 19.650 19.000 -0.038 0.000 1.281 213 A HN -0.088 nan 8.150 nan 0.000 0.407 214 P HA 0.139 nan 4.420 nan 0.000 0.267 214 P C -0.325 176.963 177.300 -0.019 0.000 1.200 214 P CA 0.246 63.334 63.100 -0.021 0.000 0.772 214 P CB 0.223 31.914 31.700 -0.015 0.000 0.855 215 N N 1.385 120.073 118.700 -0.019 0.000 3.091 215 N HA -0.003 4.729 4.740 -0.014 0.000 0.301 215 N C 0.320 175.824 175.510 -0.010 0.000 1.325 215 N CA -0.087 52.953 53.050 -0.017 0.000 1.143 215 N CB -0.200 38.271 38.487 -0.026 0.000 1.450 215 N HN 0.450 nan 8.380 nan 0.000 0.542 216 D N -1.730 118.666 120.400 -0.007 0.000 2.423 216 D HA -0.006 4.625 4.640 -0.014 0.000 0.212 216 D C 0.237 176.537 176.300 -0.001 0.000 1.060 216 D CA 0.184 54.182 54.000 -0.004 0.000 0.872 216 D CB 0.077 40.874 40.800 -0.005 0.000 1.012 216 D HN 0.147 nan 8.370 nan 0.000 0.503 217 S N -0.667 115.033 115.700 -0.001 0.000 2.569 217 S HA 0.390 4.852 4.470 -0.014 0.000 0.280 217 S C 0.593 175.196 174.600 0.005 0.000 1.111 217 S CA -0.844 57.358 58.200 0.002 0.000 0.887 217 S CB 2.144 65.345 63.200 0.001 0.000 1.095 217 S HN -0.038 nan 8.310 nan 0.000 0.476 218 L N 1.687 122.915 121.223 0.009 0.000 2.021 218 L HA -0.078 4.254 4.340 -0.014 0.000 0.215 218 L C 2.481 179.359 176.870 0.014 0.000 1.074 218 L CA 2.565 57.413 54.840 0.014 0.000 0.760 218 L CB -1.198 40.871 42.059 0.017 0.000 0.889 218 L HN 1.067 nan 8.230 nan 0.000 0.433 219 E N -1.067 119.138 120.200 0.009 0.000 2.130 219 E HA -0.270 4.072 4.350 -0.014 0.000 0.196 219 E C 1.805 178.408 176.600 0.004 0.000 0.998 219 E CA 1.608 58.012 56.400 0.007 0.000 0.806 219 E CB -0.000 29.701 29.700 0.003 0.000 0.738 219 E HN 0.573 nan 8.360 nan 0.000 0.459 220 N N -0.043 118.657 118.700 0.000 0.000 2.251 220 N HA -0.024 4.707 4.740 -0.014 0.000 0.181 220 N C 1.696 177.204 175.510 -0.003 0.000 1.019 220 N CA 0.692 53.738 53.050 -0.006 0.000 0.862 220 N CB -0.153 38.328 38.487 -0.010 0.000 0.992 220 N HN 0.138 nan 8.380 nan 0.000 0.429 221 R N 0.623 121.124 120.500 0.002 0.000 2.096 221 R HA -0.041 4.291 4.340 -0.014 0.000 0.240 221 R C 2.222 178.533 176.300 0.019 0.000 1.139 221 R CA 1.359 57.462 56.100 0.005 0.000 0.952 221 R CB -0.370 29.936 30.300 0.010 0.000 0.854 221 R HN 0.236 nan 8.270 nan 0.000 0.436 222 M N 0.686 120.303 119.600 0.028 0.000 2.195 222 M HA -0.222 4.250 4.480 -0.014 0.000 0.260 222 M C 1.853 178.185 176.300 0.052 0.000 1.066 222 M CA 1.724 57.052 55.300 0.046 0.000 1.089 222 M CB -0.178 32.448 32.600 0.043 0.000 1.377 222 M HN 0.092 nan 8.290 nan 0.000 0.411 223 K N -0.307 120.109 120.400 0.027 0.000 2.288 223 K HA -0.047 4.264 4.320 -0.014 0.000 0.201 223 K C 1.307 177.916 176.600 0.016 0.000 1.048 223 K CA 0.669 56.966 56.287 0.017 0.000 0.956 223 K CB -0.177 32.316 32.500 -0.012 0.000 0.746 223 K HN 0.335 nan 8.250 nan 0.000 0.461 224 N N 1.020 119.730 118.700 0.016 0.000 2.494 224 N HA -0.044 4.688 4.740 -0.014 0.000 0.182 224 N C -0.183 175.378 175.510 0.085 0.000 1.076 224 N CA 0.481 53.537 53.050 0.010 0.000 0.908 224 N CB 0.043 38.525 38.487 -0.007 0.000 0.967 224 N HN 0.153 nan 8.380 nan 0.000 0.449 225 N N 2.546 121.318 118.700 0.119 0.000 2.482 225 N HA 0.069 4.801 4.740 -0.014 0.000 0.242 225 N C 0.147 175.865 175.510 0.347 0.000 1.100 225 N CA 0.144 53.306 53.050 0.187 0.000 0.946 225 N CB 0.861 39.447 38.487 0.166 0.000 1.227 225 N HN 0.290 nan 8.380 nan 0.000 0.508 226 R N -0.054 120.686 120.500 0.400 0.000 2.741 226 R HA 0.411 4.743 4.340 -0.014 0.000 0.276 226 R C -2.266 174.391 176.300 0.595 0.000 1.028 226 R CA -0.603 55.812 56.100 0.526 0.000 0.865 226 R CB 0.454 30.916 30.300 0.269 0.000 1.268 226 R HN -0.020 nan 8.270 nan 0.000 0.475 227 V N 1.105 121.389 119.914 0.617 0.000 2.604 227 V HA 0.515 4.627 4.120 -0.014 0.000 0.305 227 V C -0.406 175.940 176.094 0.420 0.000 1.043 227 V CA -0.642 62.002 62.300 0.573 0.000 0.888 227 V CB 1.947 34.148 31.823 0.629 0.000 0.995 227 V HN 0.738 nan 8.190 nan 0.000 0.429 228 E N 3.627 124.085 120.200 0.429 0.000 2.277 228 E HA 0.553 4.894 4.350 -0.014 0.000 0.266 228 E C -1.385 175.377 176.600 0.270 0.000 0.901 228 E CA -0.922 55.631 56.400 0.256 0.000 0.782 228 E CB 2.523 32.425 29.700 0.337 0.000 1.228 228 E HN 0.336 nan 8.360 nan 0.000 0.424 229 I N 2.377 122.978 120.570 0.051 0.000 2.331 229 I HA 0.292 4.454 4.170 -0.014 0.000 0.292 229 I C -0.601 175.420 176.117 -0.161 0.000 0.998 229 I CA -0.350 60.922 61.300 -0.046 0.000 1.267 229 I CB -0.092 37.776 38.000 -0.219 0.000 1.386 229 I HN 0.435 nan 8.210 nan 0.000 0.476 230 F N 5.994 125.803 119.950 -0.236 0.000 2.458 230 F HA 0.489 5.009 4.527 -0.012 0.000 0.336 230 F C -0.027 175.585 175.800 -0.313 0.000 1.114 230 F CA -0.611 57.276 58.000 -0.189 0.000 0.987 230 F CB 1.294 40.281 39.000 -0.021 0.000 1.130 230 F HN 0.154 nan 8.300 nan 0.000 0.458 231 F N 1.340 121.380 119.950 0.150 0.000 2.394 231 F HA 0.428 4.947 4.527 -0.013 0.000 0.340 231 F C 0.505 176.398 175.800 0.156 0.000 1.105 231 F CA -0.579 57.501 58.000 0.133 0.000 1.124 231 F CB 1.525 40.567 39.000 0.069 0.000 1.145 231 F HN 0.293 nan 8.300 nan 0.000 0.505 232 S N 2.395 118.276 115.700 0.301 0.000 2.530 232 S HA 0.660 5.121 4.470 -0.014 0.000 0.322 232 S C -0.663 174.046 174.600 0.181 0.000 1.085 232 S CA -0.233 58.094 58.200 0.212 0.000 1.096 232 S CB 1.014 64.314 63.200 0.166 0.000 0.988 232 S HN 0.803 nan 8.310 nan 0.000 0.466 233 T N 3.027 117.663 114.554 0.136 0.000 2.942 233 T HA 0.426 4.767 4.350 -0.014 0.000 0.327 233 T C -1.502 173.237 174.700 0.065 0.000 1.360 233 T CA -0.686 61.477 62.100 0.106 0.000 1.055 233 T CB 1.292 70.227 68.868 0.112 0.000 1.261 233 T HN 0.801 nan 8.240 nan 0.000 0.485 234 D N 2.467 122.895 120.400 0.045 0.000 2.411 234 D HA 0.509 5.140 4.640 -0.014 0.000 0.251 234 D C 1.580 177.893 176.300 0.023 0.000 1.201 234 D CA -0.033 53.984 54.000 0.029 0.000 0.996 234 D CB 0.496 41.308 40.800 0.020 0.000 1.101 234 D HN 0.579 nan 8.370 nan 0.000 0.504 235 A N 0.481 123.310 122.820 0.014 0.000 2.019 235 A HA -0.219 4.093 4.320 -0.014 0.000 0.219 235 A C 1.714 179.298 177.584 0.001 0.000 1.164 235 A CA 1.309 53.349 52.037 0.005 0.000 0.644 235 A CB -0.658 18.343 19.000 0.002 0.000 0.805 235 A HN 0.592 nan 8.150 nan 0.000 0.449 236 N N 0.066 118.770 118.700 0.007 0.000 2.368 236 N HA -0.057 4.675 4.740 -0.014 0.000 0.176 236 N C 0.683 176.199 175.510 0.010 0.000 1.021 236 N CA 1.120 54.174 53.050 0.006 0.000 0.888 236 N CB -0.330 38.162 38.487 0.008 0.000 0.995 236 N HN 0.364 nan 8.380 nan 0.000 0.437 237 D N 1.074 121.484 120.400 0.017 0.000 2.269 237 D HA -0.044 4.587 4.640 -0.014 0.000 0.208 237 D C 2.021 178.327 176.300 0.010 0.000 0.963 237 D CA 0.068 54.081 54.000 0.022 0.000 0.864 237 D CB -0.007 40.817 40.800 0.040 0.000 0.936 237 D HN 0.190 nan 8.370 nan 0.000 0.505 238 L N 0.584 121.809 121.223 0.003 0.000 2.083 238 L HA -0.202 4.130 4.340 -0.014 0.000 0.209 238 L C 2.238 179.098 176.870 -0.017 0.000 1.083 238 L CA 1.647 56.477 54.840 -0.017 0.000 0.752 238 L CB -0.326 41.723 42.059 -0.017 0.000 0.899 238 L HN -0.036 nan 8.230 nan 0.000 0.433 239 S N -0.438 115.255 115.700 -0.010 0.000 2.382 239 S HA -0.231 4.230 4.470 -0.014 0.000 0.228 239 S C 2.023 176.646 174.600 0.039 0.000 1.027 239 S CA 1.502 59.707 58.200 0.008 0.000 0.991 239 S CB -0.297 62.900 63.200 -0.005 0.000 0.823 239 S HN 0.565 nan 8.310 nan 0.000 0.469 240 K N 0.586 120.997 120.400 0.019 0.000 2.057 240 K HA 0.067 4.379 4.320 -0.014 0.000 0.206 240 K C 2.076 178.677 176.600 0.002 0.000 1.050 240 K CA 1.685 57.981 56.287 0.015 0.000 0.935 240 K CB -0.396 32.112 32.500 0.014 0.000 0.715 240 K HN 0.439 nan 8.250 nan 0.000 0.439 241 I N 0.491 121.046 120.570 -0.026 0.000 2.127 241 I HA -0.344 3.818 4.170 -0.014 0.000 0.241 241 I C 2.616 178.689 176.117 -0.075 0.000 1.075 241 I CA 1.390 62.629 61.300 -0.102 0.000 1.334 241 I CB -0.541 37.321 38.000 -0.230 0.000 1.040 241 I HN 0.344 nan 8.210 nan 0.000 0.405 242 H N 1.417 120.411 119.070 -0.127 0.000 2.252 242 H HA -0.237 4.310 4.556 -0.014 0.000 0.292 242 H C 2.491 177.789 175.328 -0.049 0.000 1.082 242 H CA 2.622 58.616 56.048 -0.090 0.000 1.229 242 H CB 0.063 29.785 29.762 -0.066 0.000 1.353 242 H HN 0.398 nan 8.280 nan 0.000 0.488 243 S N 0.072 115.775 115.700 0.005 0.000 2.399 243 S HA -0.118 4.344 4.470 -0.014 0.000 0.231 243 S C 2.322 176.886 174.600 -0.059 0.000 1.022 243 S CA 1.299 59.471 58.200 -0.048 0.000 0.983 243 S CB -0.562 62.642 63.200 0.007 0.000 0.803 243 S HN 0.372 nan 8.310 nan 0.000 0.480 244 I N 0.655 121.201 120.570 -0.040 0.000 2.202 244 I HA -0.103 4.059 4.170 -0.014 0.000 0.242 244 I C 2.236 178.345 176.117 -0.014 0.000 1.091 244 I CA 0.741 62.024 61.300 -0.028 0.000 1.368 244 I CB -0.324 37.669 38.000 -0.012 0.000 1.058 244 I HN 0.222 nan 8.210 nan 0.000 0.410 245 L N 0.388 121.599 121.223 -0.020 0.000 2.017 245 L HA -0.255 4.077 4.340 -0.014 0.000 0.208 245 L C 2.037 178.975 176.870 0.114 0.000 1.073 245 L CA 1.926 56.819 54.840 0.088 0.000 0.745 245 L CB -0.994 41.044 42.059 -0.035 0.000 0.894 245 L HN 0.192 nan 8.230 nan 0.000 0.432 246 D N -0.665 119.682 120.400 -0.088 0.000 2.097 246 D HA -0.159 4.472 4.640 -0.014 0.000 0.195 246 D C 1.873 178.144 176.300 -0.048 0.000 0.989 246 D CA 1.217 55.156 54.000 -0.102 0.000 0.827 246 D CB -0.227 40.416 40.800 -0.261 0.000 0.966 246 D HN 0.334 nan 8.370 nan 0.000 0.456 247 N N -0.263 118.398 118.700 -0.066 0.000 2.519 247 N HA -0.107 4.625 4.740 -0.014 0.000 0.186 247 N C 1.306 176.752 175.510 -0.106 0.000 1.062 247 N CA 0.525 53.534 53.050 -0.068 0.000 0.910 247 N CB 0.178 38.631 38.487 -0.057 0.000 0.958 247 N HN 0.138 nan 8.380 nan 0.000 0.445 248 E N -0.772 119.342 120.200 -0.144 0.000 2.166 248 E HA 0.094 4.436 4.350 -0.014 0.000 0.192 248 E C 0.531 176.802 176.600 -0.549 0.000 0.967 248 E CA 0.849 57.020 56.400 -0.381 0.000 0.840 248 E CB 0.199 29.587 29.700 -0.521 0.000 0.795 248 E HN 0.216 nan 8.360 nan 0.000 0.470 249 F N -0.206 119.722 119.950 -0.037 0.000 2.468 249 F HA 0.325 4.844 4.527 -0.013 0.000 0.250 249 F C 1.200 176.974 175.800 -0.044 0.000 0.990 249 F CA -0.404 57.577 58.000 -0.032 0.000 1.043 249 F CB -0.999 37.986 39.000 -0.026 0.000 1.184 249 F HN -0.209 nan 8.300 nan 0.000 0.690 250 N N 0.000 118.790 118.700 0.150 0.000 1.763 250 N HA 0.000 4.732 4.740 -0.014 0.000 0.220 250 N CA 0.000 53.080 53.050 0.050 0.000 0.885 250 N CB 0.000 38.493 38.487 0.011 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667